(3S,4R)-4-(4-fluorophenyl)-1-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 673710
• Molecular Formular: C21H24FN3O3
• Molecular Mass: 385.4319632
• Monoisotopic Mass: 385.18016986
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCc1n[nH]c2c1CCCC2)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C21H24FN3O3/c22-14-7-5-13(6-8-14)16-11-25(12-17(16)21(27)28)20(26)10-9-19-15-3-1-2-4-18(15)23-24-19/h5-8,16-17H,1-4,9-12H2,(H,23,24)(H,27,28)/t16-,17+/m0/s1
• InChIKey: QKLABPVKJNWNFT-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(4-fluorophenyl)-1-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-(4-fluorophenyl)-1-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-4-(4-fluorophenyl)-1-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9510903
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.94918597
• LogD (pH = 7.4): -0.6759538
• Log P: 2.4087105
• Molar Refractivity: 102.7694 cm^3
• Polarizability: 38.654655 Å^3
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.28
• LOG S: -4.81
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 5